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Density functional theory was employed to compute the geometric and electronic structures and the stepwise dehydrogenation of NH 3 on Ir(100). The NH 3 , NH 2 and NH were found to bind predominately on top, bridge and four-fold hollow sites with adsorption energies to be 0.82 eV, 3.26 eV and 4.85 eV respectively. The mixings of 3a1(NH3)∼5dz2/6s(Ir), 3a 1 /1b 1 ...